General Information of the Compound
Compound ID
CP0545078
Compound Name
N-[(2-chloro-5-nitrophenyl)carbamothioyl]adamantane-1-carboxamide
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Structure
Formula
C18H20ClN3O3S
Molecular Weight
393.896
Canonical SMILES
[O-][N+](=O)c1ccc(Cl)c(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c1
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InChI
InChI=1S/C18H20ClN3O3S/c19-14-2-1-13(22(24)25)6-15(14)20-17(26)21-16(23)18-7-10-3-11(8-18)5-12(4-10)9-18/h1-2,6,10-12H,3-5,7-9H2,(H2,20,21,23,26)
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InChIKey
FMNLAJCOXCELDJ-UHFFFAOYSA-N
Physicochemical Property
logP
4.2776
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
84.27
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
26

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 168276529
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT04148, P2X purinoceptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000094 1321N1 Homo sapiens (Human)  1
1
IC50 = 4576 nM
   TI
   LI
   LO
   TS
Protein ID: PT02908, P2X purinoceptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000094 1321N1 Homo sapiens (Human)  1
1
IC50 = 1290 nM
   TI
   LI
   LO
   TS
Protein ID: PT01449, P2X purinoceptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000094 1321N1 Homo sapiens (Human)  1
1
IC50 = 2530 nM
   TI
   LI
   LO
   TS